2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride

C15H18ClNO3 — CID 71386007

IUPAC2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride
SMILESC#Cc1ccc(C(=O)OCCN2CCOCC2)cc1.Cl
InChIInChI=1S/C15H17NO3.ClH/c1-2-13-3-5-14(6-4-13)15(17)19-12-9-16-7-10-18-11-8-16;/h1,3-6H,7-12H2;1H
InChIKeyGEVPFDDKVHZSAW-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.58
Rot. Bonds4

About 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride

2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride (PubChem CID 71386007) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride
PubChem CID71386007
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride
SMILESC#Cc1ccc(C(=O)OCCN2CCOCC2)cc1.Cl
InChIInChI=1S/C15H17NO3.ClH/c1-2-13-3-5-14(6-4-13)15(17)19-12-9-16-7-10-18-11-8-16;/h1,3-6H,7-12H2;1H
InChIKeyGEVPFDDKVHZSAW-UHFFFAOYSA-N
XLogP1.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-ylethyl 4-methoxybenzoate;hydrochloride
CID 2836400
2-morpholin-4-ylethyl 4-methoxybenzoate
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CID 166930213
4-[2-(4-ethynylphenoxy)ethyl]morpholine
CID 58608139
2-morpholin-4-ylethyl pyridine-3-carboxylate;hydrochloride
CID 50944397
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
2-morpholin-4-ylethyl 3-amino-4-methoxybenzoate
CID 61321668
2-morpholin-4-ylethyl 4-(1-methyltetrazol-5-yl)benzoate
CID 58740461
2-morpholin-4-ylethyl 3,5-dimethoxybenzoate
CID 50896866
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
2-morpholin-4-ylethyl 2-oxotricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-6-carboxylate
CID 54469991

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride?
The IUPAC name of 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride (CID 71386007) is 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride.
What is the SMILES notation for 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride?
The canonical SMILES for 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride is C#Cc1ccc(C(=O)OCCN2CCOCC2)cc1.Cl.
What is the InChIKey of 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride?
The InChIKey is GEVPFDDKVHZSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3.ClH/c1-2-13-3-5-14(6-4-13)15(17)19-12-9-16-7-10-18-11-8-16;/h1,3-6H,7-12H2;1H.
What are the key properties of 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride?
2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride has a molecular weight of 295.77 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 4-ethynylbenzoate;hydrochloride is sourced from PubChem (CID 71386007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).